4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid

C15H12FNO4 — CID 69141444

IUPAC4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc(Cc2cccc(F)c2)c[nH]1
InChIInChI=1S/C15H12FNO4/c16-11-3-1-2-9(5-11)4-10-6-12(17-8-10)13(18)7-14(19)15(20)21/h1-3,5-8,17-18H,4H2,(H,20,21)
InChIKeyYUGLTYBMYLMNRK-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.30
Rot. Bonds5

About 4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid

4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69141444) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69141444
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc(Cc2cccc(F)c2)c[nH]1
InChIInChI=1S/C15H12FNO4/c16-11-3-1-2-9(5-11)4-10-6-12(17-8-10)13(18)7-14(19)15(20)21/h1-3,5-8,17-18H,4H2,(H,20,21)
InChIKeyYUGLTYBMYLMNRK-UHFFFAOYSA-N
XLogP2.30
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-fluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 85213230
(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione
CID 10078003
(Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69140644
4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69138084
4-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 84724580
2-[(3-fluorophenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62251169
(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 5496125
4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69139963
4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363403
2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62746115
[3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methanol
CID 54523279
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69141444) is 4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1cc(Cc2cccc(F)c2)c[nH]1.
What is the InChIKey of 4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is YUGLTYBMYLMNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c16-11-3-1-2-9(5-11)4-10-6-12(17-8-10)13(18)7-14(19)15(20)21/h1-3,5-8,17-18H,4H2,(H,20,21).
What are the key properties of 4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 289.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69141444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).